2-(2-nitrophenoxy)propanehydrazide

• ChemBase ID: 27210
• Molecular Formular: C9H11N3O4
• Molecular Mass: 225.20134
• Monoisotopic Mass: 225.07495585
• SMILES: [N+](=O)(c1c(OC(C(=O)NN)C)cccc1)[O-]
• Canonical SMILES: NNC(=O)C(Oc1ccccc1[N+](=O)[O-])C
• InChI: InChI=1S/C9H11N3O4/c1-6(9(13)11-10)16-8-5-3-2-4-7(8)12(14)15/h2-6H,10H2,1H3,(H,11,13)
• InChIKey: GCTJQQGNSJAFLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-nitrophenoxy)propanehydrazide
• IUPAC Traditional name: 2-(2-nitrophenoxy)propanehydrazide
• Synonyms: 2-(2-Nitrophenoxy)propanohydrazide

Database IDs

• CAS Number: 203741-59-7
• MDL Number: MFCD02254115
• PubChem SID: 160990517
• PubChem CID: 3795674

CALCULATED PROPERTIES

• Acid pKa: 11.205748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.697489
• LogD (pH = 7.4): 0.698826
• Log P: 0.698888
• Molar Refractivity: 55.7265 cm^3
• Polarizability: 21.136091 Å^3
• Polar Surface Area: 107.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false